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*data for   ICSD #41056
Coll Code   41056
Rec  Date   2000/07/15
Mod  Date   2007/08/01
Chem Name   Titanium Oxide - (b)
Structured  Ti O2
Sum         O2 Ti1
ANX         AX2
D(calc)     3.73
Title       The soft chemical synthesis of TiO2 (B) from layered titanates
Author(s)   Feist, T.P.;Davies, P.K.
Reference   Journal of Solid State Chemistry
            (1992), 101, 275-295
Unit Cell   12.1787(10) 3.7412(2) 6.5249(5) 90. 107.054(4) 90.
Vol         284.22
Z           8
Space Group C 1 2/m 1
SG Number   12
Cryst Sys   monoclinic
Pearson     mS24
Wyckoff     i6
R Value     .032
Red Cell    C  3.741 6.370 6.524 106.280 89.999 107.076 142.111
Trans Red   0.000 -1.000 0.000 / 0.500 0.500 0.000 / 0.000 0.000 1.000
Comments    R(Bragg)=0.046, obtained by dehydration of H2 Ti3 O7,
            sample contained some anatase
            Neutron diffraction (powder)
            The structure has been assigned a PDF number (calculated
            powder diffraction data): 01-074-1940
            The structure has been assigned a PDF number (experimental
            powder diffraction data): 46-1238
            Temperature in Kelvin: 290
            Structure type : VO2(HT)
            At least one temperature factor is implausible or
            meaningless but agrees with the value given in the paper.
Atom  #   OX   SITE      x           y           z           SOF      H        ITF(B)   
Ti   1  +4    4 i   0.197(7)    0           0.292(11)      1.         0        0.85(15)
Ti   2  +4    4 i   0.099(7)    0           0.705(12)      1.         0        0.35(11)
O    1  -2    4 i   0.132(3)    0           0.004(7)       1.         0         0.10(7)
O    2  -2    4 i   0.264(4)    0           0.653(8)       1.         0        0.03(10)
O    3  -2    4 i   0.060(4)    0           0.371(6)       1.         0         0.55(9)
O    4  -2    4 i   0.362(4)    0           0.293(7)       1.         0        0.87(12)
*end for    ICSD #41056
3Â¥2013-04-22 08:04:02
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